#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:11:37 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/68/7246838.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246838
loop_
_publ_author_name
'Andrienko, Irina V.'
'Rakhmanova, Mariana I.'
'Samsonenko, Denis G.'
'Kovalenko, Ekaterina A.'
_publ_section_title
;
 Supramolecular lanthanide assemblies with cucurbit[6]uril: from synthesis
 and crystal structure to application
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3460
_journal_page_last               3471
_journal_paper_doi               10.1039/D3CE00301A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C36 H69 Gd2 N31 O49'
_chemical_formula_weight         2034.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.395(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.360(2)
_cell_length_b                   13.586(3)
_cell_length_c                   17.933(3)
_cell_measurement_reflns_used    30747
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.0
_cell_volume                     3373.1(10)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.74500
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31820
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         31.077
_diffrn_reflns_theta_min         1.998
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.759
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9256
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0362P)²+5.6376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8985
_reflns_number_total             9256
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00301a2.cif
_cod_data_source_block           km777-6
_cod_depositor_comments
'Adding full bibliography for 7246836--7246844.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246838
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.538
_shelx_estimated_absorpt_t_max   0.719
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.41635(2) 0.53340(2) 0.77962(2) 0.01323(4) Uani 1 1 d . . . . .
O1M O 0.33667(13) 0.69766(13) 0.76846(10) 0.0210(3) Uani 1 1 d D . . . .
H11M H 0.2777(9) 0.699(2) 0.7429(17) 0.025 Uiso 1 1 d D U . . .
H12M H 0.3640(18) 0.7498(15) 0.7586(18) 0.025 Uiso 1 1 d D U . . .
O2M O 0.25631(13) 0.50464(14) 0.79253(10) 0.0203(3) Uani 1 1 d D . . . .
H21M H 0.2143(19) 0.5485(19) 0.7742(16) 0.024 Uiso 1 1 d D U . . .
H22M H 0.247(2) 0.484(2) 0.8351(11) 0.024 Uiso 1 1 d D U . . .
O3M O 0.41893(16) 0.39888(14) 0.86805(11) 0.0276(4) Uani 1 1 d D . . . .
H31M H 0.431(3) 0.3379(10) 0.8652(18) 0.033 Uiso 1 1 d D U . . .
H32M H 0.406(3) 0.410(2) 0.9107(12) 0.033 Uiso 1 1 d D U . . .
O4M O 0.58240(14) 0.47912(14) 0.81591(10) 0.0222(3) Uani 1 1 d D . . . .
H41M H 0.6235(18) 0.487(3) 0.8593(10) 0.027 Uiso 1 1 d D U . . .
H42M H 0.608(2) 0.447(2) 0.7862(14) 0.027 Uiso 1 1 d D U . . .
O5M O 0.49151(13) 0.60809(13) 0.69066(10) 0.0223(3) Uani 1 1 d D . . . .
H51M H 0.4599(17) 0.6515(18) 0.6603(16) 0.027 Uiso 1 1 d D U . . .
H52M H 0.5505(9) 0.626(2) 0.7050(18) 0.027 Uiso 1 1 d D U . . .
O11 O 0.29929(12) 0.55769(13) 0.65291(9) 0.0181(3) Uani 1 1 d . . . . .
O12 O 0.18478(14) 0.41584(14) 0.31750(10) 0.0234(3) Uani 1 1 d . . . . .
C11 C 0.24246(17) 0.53299(15) 0.59166(13) 0.0157(4) Uani 1 1 d . . . . .
C12 C 0.17218(16) 0.44311(19) 0.37960(13) 0.0188(4) Uani 1 1 d . . . . .
C13 C 0.13177(17) 0.54568(18) 0.47020(13) 0.0186(4) Uani 1 1 d . . . . .
H13 H 0.066530 0.575102 0.465045 0.022 Uiso 1 1 calc R U . . .
C14 C 0.13648(16) 0.43729(19) 0.49852(12) 0.0186(4) Uani 1 1 d . . . . .
H14 H 0.071689 0.412558 0.500759 0.022 Uiso 1 1 calc R U . . .
N11 N 0.20569(14) 0.59407(14) 0.53072(11) 0.0175(3) Uani 1 1 d . . . . .
N12 N 0.20351(14) 0.44200(15) 0.57442(11) 0.0175(3) Uani 1 1 d . . . . .
N13 N 0.17235(15) 0.38470(16) 0.44142(11) 0.0197(4) Uani 1 1 d . . . . .
N14 N 0.15292(16) 0.53750(15) 0.39654(12) 0.0206(4) Uani 1 1 d . . . . .
C15 C 0.22202(16) 0.36233(17) 0.62934(12) 0.0171(4) Uani 1 1 d . . . . .
H15A H 0.163318 0.321057 0.620839 0.021 Uiso 1 1 calc R U . . .
H15B H 0.235680 0.389847 0.682262 0.021 Uiso 1 1 calc R U . . .
C16 C 0.18253(17) 0.27816(18) 0.44175(13) 0.0199(4) Uani 1 1 d . . . . .
H16A H 0.130462 0.248196 0.460958 0.024 Uiso 1 1 calc R U . . .
H16B H 0.174643 0.255040 0.388076 0.024 Uiso 1 1 calc R U . . .
O21 O 0.42197(12) 0.38651(12) 0.71051(9) 0.0177(3) Uani 1 1 d . . . . .
O22 O 0.34118(14) 0.20306(14) 0.38947(10) 0.0233(3) Uani 1 1 d . . . . .
C21 C 0.39495(16) 0.31982(15) 0.66261(12) 0.0146(4) Uani 1 1 d . . . . .
C22 C 0.34479(17) 0.20683(17) 0.45864(13) 0.0185(4) Uani 1 1 d . . . . .
C23 C 0.29335(17) 0.21898(16) 0.57119(12) 0.0170(4) Uani 1 1 d . . . . .
H23 H 0.246243 0.168874 0.579778 0.020 Uiso 1 1 calc R U . . .
C24 C 0.39785(17) 0.17786(16) 0.59112(12) 0.0169(4) Uani 1 1 d . . . . .
H24 H 0.402499 0.112314 0.617225 0.020 Uiso 1 1 calc R U . . .
N21 N 0.30218(14) 0.30120(14) 0.62371(11) 0.0165(3) Uani 1 1 d . . . . .
N22 N 0.45391(14) 0.25304(14) 0.64255(11) 0.0162(3) Uani 1 1 d . . . . .
N23 N 0.41817(15) 0.17077(15) 0.51685(11) 0.0186(4) Uani 1 1 d . . . . .
N24 N 0.27533(15) 0.24497(15) 0.48959(11) 0.0193(4) Uani 1 1 d . . . . .
C25 C 0.55113(17) 0.23576(17) 0.69079(12) 0.0185(4) Uani 1 1 d . . . . .
H25A H 0.561368 0.276114 0.738253 0.022 Uiso 1 1 calc R U . . .
H25B H 0.557091 0.165739 0.706635 0.022 Uiso 1 1 calc R U . . .
C26 C 0.50383(18) 0.12610(16) 0.50497(14) 0.0195(4) Uani 1 1 d . . . . .
H26A H 0.490883 0.106262 0.450046 0.023 Uiso 1 1 calc R U . . .
H26B H 0.518167 0.065630 0.536765 0.023 Uiso 1 1 calc R U . . .
O31 O 0.68944(14) 0.39620(14) 0.72513(10) 0.0228(3) Uani 1 1 d . . . . .
O32 O 0.58701(13) 0.23321(12) 0.39943(10) 0.0193(3) Uani 1 1 d . . . . .
C31 C 0.69052(17) 0.33356(17) 0.67634(12) 0.0180(4) Uani 1 1 d . . . . .
C32 C 0.62648(17) 0.22870(16) 0.46911(13) 0.0175(4) Uani 1 1 d . . . . .
C33 C 0.65369(17) 0.19112(17) 0.60052(13) 0.0182(4) Uani 1 1 d . . . . .
H33 H 0.667175 0.123659 0.623100 0.022 Uiso 1 1 calc R U . . .
C34 C 0.74533(17) 0.23953(17) 0.58700(13) 0.0184(4) Uani 1 1 d . . . . .
H34 H 0.802470 0.194603 0.601359 0.022 Uiso 1 1 calc R U . . .
N31 N 0.62560(15) 0.25857(15) 0.65338(11) 0.0192(4) Uani 1 1 d . . . . .
N32 N 0.75845(15) 0.32589(15) 0.63552(11) 0.0190(4) Uani 1 1 d . . . . .
N33 N 0.71699(14) 0.26114(16) 0.50470(11) 0.0192(4) Uani 1 1 d . . . . .
N34 N 0.58801(15) 0.18878(15) 0.52401(11) 0.0184(4) Uani 1 1 d . . . . .
C35 C 0.84799(17) 0.37978(19) 0.65438(13) 0.0215(4) Uani 1 1 d . . . . .
H35A H 0.901103 0.334718 0.651497 0.026 Uiso 1 1 calc R U . . .
H35B H 0.861196 0.403959 0.708256 0.026 Uiso 1 1 calc R U . . .
C36 C 0.78268(16) 0.29953(17) 0.46331(13) 0.0176(4) Uani 1 1 d . . . . .
H36A H 0.758691 0.281396 0.408050 0.021 Uiso 1 1 calc R U . . .
H36B H 0.846622 0.268156 0.483670 0.021 Uiso 1 1 calc R U . . .
N1 N 0.47563(14) 0.66785(15) 0.90984(11) 0.0184(4) Uani 1 1 d . . . . .
O11N O 0.51896(12) 0.66650(12) 0.85656(10) 0.0198(3) Uani 1 1 d . . . . .
O12N O 0.41743(13) 0.59817(13) 0.91068(10) 0.0210(3) Uani 1 1 d . . . . .
O13N O 0.48815(13) 0.73530(14) 0.95750(11) 0.0252(4) Uani 1 1 d . . . . .
N2 N 0.07585(14) 0.62875(15) 0.66929(11) 0.0176(3) Uani 1 1 d . . . . .
O21N O 0.13240(13) 0.65520(14) 0.73310(10) 0.0238(3) Uani 1 1 d . . . . .
O22N O 0.05727(15) 0.54018(13) 0.65600(12) 0.0266(4) Uani 1 1 d . . . . .
O23N O 0.03978(15) 0.69244(14) 0.61997(11) 0.0287(4) Uani 1 1 d . . . . .
N3 N 0.77647(16) 0.03146(13) 0.49390(12) 0.0175(4) Uani 1 1 d . . . . .
O31N O 0.85581(13) 0.07234(14) 0.49916(10) 0.0231(3) Uani 1 1 d . . . . .
O32N O 0.71378(14) 0.02677(13) 0.42991(10) 0.0233(4) Uani 1 1 d . . . . .
O33N O 0.75804(15) -0.00304(17) 0.55296(11) 0.0300(4) Uani 1 1 d . . . . .
N4 N 0.5526(8) 0.5067(7) 0.5335(6) 0.048(2) Uani 0.25 1 d D U P A -1
O41N O 0.5139(12) 0.4674(9) 0.5814(8) 0.055(2) Uani 0.25 1 d D U P A -1
O42N O 0.5826(12) 0.4562(8) 0.4878(8) 0.060(3) Uani 0.25 1 d D U P A -1
O43N O 0.5577(12) 0.5989(7) 0.5326(7) 0.063(2) Uani 0.25 1 d D U P A -1
N5 N 0.5393(8) 0.4845(7) 0.5367(6) 0.056(2) Uani 0.25 1 d D U P B -2
O51N O 0.5409(11) 0.4234(8) 0.4859(7) 0.059(2) Uani 0.25 1 d D U P B -2
O52N O 0.5991(9) 0.5532(10) 0.5535(7) 0.059(2) Uani 0.25 1 d D U P B -2
O53N O 0.4740(9) 0.4790(8) 0.5721(6) 0.041(2) Uani 0.25 1 d D U P B -2
O1W O 0.67035(14) 0.67148(15) 0.73338(10) 0.0249(4) Uani 1 1 d D . . . .
H11W H 0.668(3) 0.7181(17) 0.7000(16) 0.030 Uiso 1 1 d D U . . .
H12W H 0.705(2) 0.6256(17) 0.7202(18) 0.030 Uiso 1 1 d D U . . .
O2W O 0.42831(15) 0.86150(14) 0.74337(11) 0.0276(4) Uani 1 1 d D . . . .
H21W H 0.430(3) 0.870(2) 0.6958(9) 0.033 Uiso 1 1 d D U . . .
H22W H 0.419(3) 0.9195(13) 0.7609(17) 0.033 Uiso 1 1 d D U . . .
O3W O 0.1040(2) 0.51712(16) 0.16823(12) 0.0373(5) Uani 1 1 d D . . . .
H31W H 0.138(2) 0.491(3) 0.2114(14) 0.045 Uiso 1 1 d D U . . .
H32W H 0.133(3) 0.5712(18) 0.161(2) 0.045 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0039 0.0019 'Calculated with ShelXle (H\"ubschle, 2011)'
H H 0.0000 0.0000 'Calculated with ShelXle (H\"ubschle, 2011)'
N N 0.0075 0.0038 'Calculated with ShelXle (H\"ubschle, 2011)'
O O 0.0128 0.0069 'Calculated with ShelXle (H\"ubschle, 2011)'
Gd Gd -0.0886 4.2819 'Calculated with ShelXle (H\"ubschle, 2011)'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1M Gd1 N1 62.11(6) . . ?
O1M Gd1 O11N 65.66(6) . . ?
O1M Gd1 O12N 69.46(6) . . ?
O2M Gd1 O1M 73.90(6) . . ?
O2M Gd1 O3M 70.22(7) . . ?
O2M Gd1 O4M 145.69(6) . . ?
O2M Gd1 O11 71.02(6) . . ?
O2M Gd1 N1 96.22(6) . . ?
O2M Gd1 O11N 120.18(6) . . ?
O2M Gd1 O12N 74.61(6) . . ?
O3M Gd1 O1M 131.12(6) . . ?
O3M Gd1 O4M 75.51(7) . . ?
O3M Gd1 O11 126.52(7) . . ?
O3M Gd1 N1 89.88(6) . . ?
O3M Gd1 O11N 106.30(7) . . ?
O3M Gd1 O12N 69.78(6) . . ?
O4M Gd1 O1M 134.02(6) . . ?
O4M Gd1 O11 132.28(6) . . ?
O4M Gd1 N1 85.28(6) . . ?
O4M Gd1 O11N 71.17(6) . . ?
O4M Gd1 O12N 95.43(6) . . ?
O5M Gd1 O1M 81.05(6) . . ?
O5M Gd1 O2M 138.62(6) . . ?
O5M Gd1 O3M 146.46(6) . . ?
O5M Gd1 O4M 73.71(6) . . ?
O5M Gd1 O11 69.16(6) . . ?
O5M Gd1 N1 100.51(6) . . ?
O5M Gd1 O11N 75.87(6) . . ?
O5M Gd1 O12N 126.05(6) . . ?
O11 Gd1 O1M 67.64(6) . . ?
O11 Gd1 N1 129.72(6) . . ?
O11 Gd1 O11N 124.70(6) . . ?
O11 Gd1 O12N 130.61(6) . . ?
O21 Gd1 O1M 142.52(6) . . ?
O21 Gd1 O2M 94.59(6) . . ?
O21 Gd1 O3M 73.04(6) . . ?
O21 Gd1 O4M 73.41(6) . . ?
O21 Gd1 O5M 85.62(6) . . ?
O21 Gd1 O11 74.88(6) . . ?
O21 Gd1 N1 155.30(6) . . ?
O21 Gd1 O11N 143.37(6) . . ?
O21 Gd1 O12N 142.78(6) . . ?
O11N Gd1 N1 25.80(6) . . ?
O11N Gd1 O12N 51.18(6) . . ?
O12N Gd1 N1 25.68(6) . . ?
Gd1 O1M H11M 115(2) . . ?
Gd1 O1M H12M 122(2) . . ?
H11M O1M H12M 109.0(16) . . ?
Gd1 O2M H21M 117(2) . . ?
Gd1 O2M H22M 121(2) . . ?
H21M O2M H22M 108.0(16) . . ?
Gd1 O3M H31M 132(2) . . ?
Gd1 O3M H32M 119(2) . . ?
H31M O3M H32M 108.7(16) . . ?
Gd1 O4M H41M 127(2) . . ?
Gd1 O4M H42M 124(2) . . ?
H41M O4M H42M 109.1(16) . . ?
Gd1 O5M H51M 118(2) . . ?
Gd1 O5M H52M 121(2) . . ?
H51M O5M H52M 108.5(16) . . ?
C11 O11 Gd1 156.45(15) . . ?
O11 C11 N11 125.1(2) . . ?
O11 C11 N12 126.0(2) . . ?
N12 C11 N11 108.9(2) . . ?
O12 C12 N13 126.3(2) . . ?
O12 C12 N14 124.9(2) . . ?
N13 C12 N14 108.9(2) . . ?
C14 C13 H13 111.6 . . ?
N11 C13 H13 111.6 . . ?
N11 C13 C14 102.96(18) . . ?
N14 C13 H13 111.6 . . ?
N14 C13 C14 103.05(18) . . ?
N14 C13 N11 115.4(2) . . ?
C13 C14 H14 111.8 . . ?
N12 C14 C13 103.08(19) . . ?
N12 C14 H14 111.8 . . ?
N12 C14 N13 114.47(19) . . ?
N13 C14 C13 103.23(18) . . ?
N13 C14 H14 111.8 . . ?
C11 N11 C13 111.91(19) . . ?
C11 N11 C36 122.24(19) . 3_666 ?
C36 N11 C13 123.31(19) 3_666 . ?
C11 N12 C14 112.7(2) . . ?
C11 N12 C15 122.58(19) . . ?
C15 N12 C14 124.53(19) . . ?
C12 N13 C14 111.3(2) . . ?
C12 N13 C16 124.1(2) . . ?
C14 N13 C16 122.8(2) . . ?
C12 N14 C13 112.5(2) . . ?
C12 N14 C35 124.0(2) . 3_666 ?
C13 N14 C35 123.5(2) . 3_666 ?
N12 C15 H15A 109.0 . . ?
N12 C15 H15B 109.0 . . ?
N12 C15 N21 112.97(18) . . ?
H15A C15 H15B 107.8 . . ?
N21 C15 H15A 109.0 . . ?
N21 C15 H15B 109.0 . . ?
N13 C16 H16A 109.0 . . ?
N13 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N24 C16 N13 112.76(19) . . ?
N24 C16 H16A 109.0 . . ?
N24 C16 H16B 109.0 . . ?
C21 O21 Gd1 159.15(16) . . ?
O21 C21 N21 125.4(2) . . ?
O21 C21 N22 124.9(2) . . ?
N22 C21 N21 109.72(19) . . ?
O22 C22 N23 125.1(2) . . ?
O22 C22 N24 125.9(2) . . ?
N23 C22 N24 108.95(19) . . ?
C24 C23 H23 111.8 . . ?
N21 C23 H23 111.8 . . ?
N21 C23 C24 102.48(17) . . ?
N21 C23 N24 115.34(19) . . ?
N24 C23 H23 111.8 . . ?
N24 C23 C24 102.78(18) . . ?
C23 C24 H24 111.6 . . ?
N22 C24 C23 103.30(17) . . ?
N22 C24 H24 111.6 . . ?
N23 C24 C23 103.42(18) . . ?
N23 C24 H24 111.6 . . ?
N23 C24 N22 114.60(19) . . ?
C15 N21 C23 123.81(19) . . ?
C21 N21 C15 123.38(18) . . ?
C21 N21 C23 112.61(19) . . ?
C21 N22 C24 110.90(19) . . ?
C21 N22 C25 121.34(18) . . ?
C25 N22 C24 122.85(18) . . ?
C22 N23 C24 112.29(19) . . ?
C22 N23 C26 123.82(19) . . ?
C26 N23 C24 123.8(2) . . ?
C16 N24 C23 123.92(19) . . ?
C22 N24 C16 122.16(19) . . ?
C22 N24 C23 111.2(2) . . ?
N22 C25 H25A 108.8 . . ?
N22 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N31 C25 N22 113.77(18) . . ?
N31 C25 H25A 108.8 . . ?
N31 C25 H25B 108.8 . . ?
N23 C26 H26A 108.7 . . ?
N23 C26 H26B 108.7 . . ?
N23 C26 N34 114.31(18) . . ?
H26A C26 H26B 107.6 . . ?
N34 C26 H26A 108.7 . . ?
N34 C26 H26B 108.7 . . ?
O31 C31 N31 126.6(2) . . ?
O31 C31 N32 125.5(2) . . ?
N31 C31 N32 107.91(19) . . ?
O32 C32 N33 125.9(2) . . ?
O32 C32 N34 126.0(2) . . ?
N33 C32 N34 108.07(19) . . ?
C34 C33 H33 111.8 . . ?
N31 C33 H33 111.8 . . ?
N31 C33 C34 103.27(19) . . ?
N34 C33 H33 111.8 . . ?
N34 C33 C34 103.22(18) . . ?
N34 C33 N31 114.21(19) . . ?
C33 C34 H34 112.0 . . ?
N32 C34 C33 103.39(18) . . ?
N32 C34 H34 112.0 . . ?
N32 C34 N33 113.88(19) . . ?
N33 C34 C33 102.98(18) . . ?
N33 C34 H34 112.0 . . ?
C25 N31 C33 122.59(19) . . ?
C31 N31 C25 123.46(19) . . ?
C31 N31 C33 112.43(19) . . ?
C31 N32 C34 112.74(19) . . ?
C31 N32 C35 123.6(2) . . ?
C35 N32 C34 121.4(2) . . ?
C32 N33 C34 112.71(19) . . ?
C32 N33 C36 123.32(19) . . ?
C36 N33 C34 123.38(19) . . ?
C26 N34 C33 122.17(19) . . ?
C32 N34 C26 122.58(19) . . ?
C32 N34 C33 112.94(19) . . ?
N14 C35 H35A 109.0 3_666 . ?
N14 C35 H35B 109.0 3_666 . ?
N32 C35 N14 112.90(19) . 3_666 ?
N32 C35 H35A 109.0 . . ?
N32 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N11 C36 H36A 108.9 3_666 . ?
N11 C36 H36B 108.9 3_666 . ?
N33 C36 N11 113.50(19) . 3_666 ?
N33 C36 H36A 108.9 . . ?
N33 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
O11N N1 Gd1 58.99(11) . . ?
O12N N1 Gd1 59.09(11) . . ?
O12N N1 O11N 117.05(18) . . ?
O13N N1 Gd1 168.77(16) . . ?
O13N N1 O11N 121.4(2) . . ?
O13N N1 O12N 121.5(2) . . ?
N1 O11N Gd1 95.21(13) . . ?
N1 O12N Gd1 95.23(12) . . ?
O22N N2 O21N 120.1(2) . . ?
O22N N2 O23N 120.6(2) . . ?
O23N N2 O21N 119.3(2) . . ?
O31N N3 O32N 120.6(2) . . ?
O31N N3 O33N 119.8(2) . . ?
O33N N3 O32N 119.5(2) . . ?
O42N N4 O41N 120.9(7) . . ?
O42N N4 O43N 121.0(7) . . ?
O43N N4 O41N 118.1(6) . . ?
O51N N5 O52N 122.2(7) . . ?
O51N N5 O53N 119.3(7) . . ?
O52N N5 O53N 118.4(6) . . ?
H11W O1W H12W 105(2) . . ?
H21W O2W H22W 107(2) . . ?
H31W O3W H32W 107(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1M 2.4915(18) . yes
Gd1 O2M 2.4021(18) . yes
Gd1 O3M 2.4136(18) . yes
Gd1 O4M 2.4144(19) . yes
Gd1 O5M 2.3778(18) . yes
Gd1 O11 2.4636(17) . yes
Gd1 O21 2.3618(17) . yes
Gd1 N1 2.9084(19) . ?
Gd1 O11N 2.5031(17) . yes
Gd1 O12N 2.5058(17) . yes
O1M H11M 0.850(10) . ?
O1M H12M 0.851(10) . ?
O2M H21M 0.850(10) . ?
O2M H22M 0.854(10) . ?
O3M H31M 0.849(10) . ?
O3M H32M 0.848(10) . ?
O4M H41M 0.850(10) . ?
O4M H42M 0.845(10) . ?
O5M H51M 0.847(10) . ?
O5M H52M 0.852(10) . ?
O11 C11 1.228(3) . ?
O12 C12 1.232(3) . ?
C11 N11 1.362(3) . ?
C11 N12 1.358(3) . ?
C12 N13 1.363(3) . ?
C12 N14 1.363(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.553(3) . ?
C13 N11 1.458(3) . ?
C13 N14 1.436(3) . ?
C14 H14 1.0000 . ?
C14 N12 1.445(3) . ?
C14 N13 1.451(3) . ?
N11 C36 1.456(3) 3_666 ?
N12 C15 1.440(3) . ?
N13 C16 1.455(3) . ?
N14 C35 1.446(3) 3_666 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 N21 1.444(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 N24 1.452(3) . ?
O21 C21 1.238(3) . ?
O22 C22 1.229(3) . ?
C21 N21 1.354(3) . ?
C21 N22 1.353(3) . ?
C22 N23 1.362(3) . ?
C22 N24 1.366(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.552(3) . ?
C23 N21 1.445(3) . ?
C23 N24 1.460(3) . ?
C24 H24 1.0000 . ?
C24 N22 1.466(3) . ?
C24 N23 1.440(3) . ?
N22 C25 1.453(3) . ?
N23 C26 1.437(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 N31 1.439(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 N34 1.443(3) . ?
O31 C31 1.224(3) . ?
O32 C32 1.229(3) . ?
C31 N31 1.368(3) . ?
C31 N32 1.370(3) . ?
C32 N33 1.360(3) . ?
C32 N34 1.363(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.547(3) . ?
C33 N31 1.451(3) . ?
C33 N34 1.444(3) . ?
C34 H34 1.0000 . ?
C34 N32 1.443(3) . ?
C34 N33 1.453(3) . ?
N32 C35 1.440(3) . ?
N33 C36 1.444(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N1 O11N 1.271(3) . ?
N1 O12N 1.266(3) . ?
N1 O13N 1.233(3) . ?
N2 O21N 1.267(2) . ?
N2 O22N 1.242(3) . ?
N2 O23N 1.247(3) . ?
N3 O31N 1.249(3) . ?
N3 O32N 1.258(3) . ?
N3 O33N 1.249(3) . ?
N4 O41N 1.259(8) . ?
N4 O42N 1.231(7) . ?
N4 O43N 1.255(7) . ?
N5 O51N 1.237(7) . ?
N5 O52N 1.249(8) . ?
N5 O53N 1.267(7) . ?
O1W H11W 0.866(10) . ?
O1W H12W 0.869(10) . ?
O2W H21W 0.866(10) . ?
O2W H22W 0.872(10) . ?
O3W H31W 0.874(10) . ?
O3W H32W 0.872(10) . ?
